1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C21H18FN5O5S2 — CID 20799371

IUPAC1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C21H18FN5O5S2/c1-2-23-13-3-5-15-12(9-13)10-18(28)27(20(15)29)17-7-4-14(11-24-17)25-21(30)26-34(31,32)19-8-6-16(22)33-19/h3-9,11,23H,2,10H2,1H3,(H2,25,26,30)
InChIKeySSNDVXYVAWHVMB-UHFFFAOYSA-N
MW503.54 g/mol
LogP2.95
Rot. Bonds6

About 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799371) has the molecular formula C21H18FN5O5S2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
PubChem CID20799371
Molecular FormulaC21H18FN5O5S2
Molecular Weight503.54 g/mol
Exact Mass503.07
IUPAC Name1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
SMILESCCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O
InChIInChI=1S/C21H18FN5O5S2/c1-2-23-13-3-5-15-12(9-13)10-18(28)27(20(15)29)17-7-4-14(11-24-17)25-21(30)26-34(31,32)19-8-6-16(22)33-19/h3-9,11,23H,2,10H2,1H3,(H2,25,26,30)
InChIKeySSNDVXYVAWHVMB-UHFFFAOYSA-N
XLogP2.95
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799371) is 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.
What is the InChIKey of 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
The InChIKey is SSNDVXYVAWHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5S2/c1-2-23-13-3-5-15-12(9-13)10-18(28)27(20(15)29)17-7-4-14(11-24-17)25-21(30)26-34(31,32)19-8-6-16(22)33-19/h3-9,11,23H,2,10H2,1H3,(H2,25,26,30).
What are the key properties of 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?
1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 503.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).